5-benzyl-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 375213
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc3c(nccc3)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H26N4O2/c30-23-25(28-24(31)27-23,16-18-5-2-1-3-6-18)21-10-13-29(14-11-21)17-19-8-9-22-20(15-19)7-4-12-26-22/h1-9,12,15,21H,10-11,13-14,16-17H2,(H2,27,28,30,31)
• InChIKey: CWORMCUXWPPSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(6-quinolinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.213802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13602377
• LogD (pH = 7.4): 1.831703
• Log P: 2.9814487
• 摩尔折射率: 118.9267 cm^3
• 极化性: 47.452663 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.11
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5